2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 641678
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N(C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1cc(NCc2cc3n(n2)CCCN(C3)C(=O)N(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H28N8O/c1-13-9-16(21-17(20-13)23(2)3)19-11-14-10-15-12-25(18(27)24(4)5)7-6-8-26(15)22-14/h9-10H,6-8,11-12H2,1-5H3,(H,19,20,21)
• InChIKey: KENURPZCFYFWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -3.49
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 119.2474 cm^3
• Polarizability: 39.03606 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.19625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.419911
• LogD (pH = 7.4): -0.16363072
• Log P: 0.35950986